GENERAL INFO

Title: Methoprene_CONF252_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349497
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C7 1.430608
O1 C14 1.408544
O2 C20 1.445012
O2 C19 1.333916
O3 C19 1.214874
C4 H23 1.092906
C4 C6 1.527198
C4 H24 1.093204
C4 C5 1.525828
C5 H26 1.093659
C5 H25 1.094057
C5 C7 1.535508
C6 H27 1.095255
C6 H28 1.095381
C6 C8 1.531659
C7 C10 1.524090
C7 C11 1.527454
C8 H29 1.096429
C8 C12 1.523948
C8 C9 1.536086
C9 H31 1.095132
C9 C13 1.489093
C9 H30 1.094540
C10 H34 1.090932
C10 H33 1.091780
C10 H32 1.090181
C11 H37 1.091258
C11 H36 1.091626
C11 H35 1.090393
C12 H38 1.091114
C12 H39 1.093123
C12 H40 1.090856
C13 C15 1.337664
C13 H41 1.086833
C14 H43 1.095064
C14 H44 1.090404
C14 H42 1.094467
C15 H45 1.086513
C15 C16 1.460749
C16 C17 1.495580
C16 C18 1.351807
C17 H47 1.082109
C17 H48 1.091402
C17 H46 1.091284
C18 C19 1.464496
C18 H49 1.084114
C20 C21 1.516393
C20 H50 1.092097
C20 C22 1.513581
C21 H53 1.090267
C21 H51 1.089657
C21 H52 1.091158
C22 H55 1.091149
C22 H56 1.089651
C22 H54 1.090200

Solvation input

CPCM Dielectric -0.02907672Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -970.27450669 Eh
Nuclear Repulsion 1779.11258825 Eh
Electronic Energy -2749.38709494 Eh
One Electron Energy -4850.46116293 Eh
Two Electron Energy 2101.07406799 Eh
Potential Energy -1935.88280113 Eh
Kinetic Energy 965.60829444 Eh
Virial Ratio 2.00483241
Dispersion correction -0.025168563 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.49622 21.43540 -1.06082
y 4.21099 -4.77784 -0.56684
z 0.47168 -0.32360 0.14807
μ [Debye] 3.08027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27450669 Eh
Final Single Point Energy -970.29967525
CPCM Dielectric -0.02907672 Eh
Nuclear Repulsion 1779.11258825 Eh
Dispersion correction -0.025168563 Eh

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